(E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane

C28H34N6O — CID 170745936

IUPAC(E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane
SMILESCCC.[H]/N=C(\N)c1ccc(CNC(=O)C(/C=N/Cc2ccc(C(C)(C)C#N)cc2)=C/N)cc1C#C
InChIInChI=1S/C25H26N6O.C3H8/c1-4-19-11-18(7-10-22(19)23(28)29)14-31-24(32)20(12-26)15-30-13-17-5-8-21(9-6-17)25(2,3)16-27;1-3-2/h1,5-12,15H,13-14,26H2,2-3H3,(H3,28,29)(H,31,32);3H2,1-2H3/b20-12+,30-15+;
InChIKeyRSUXOEJWXYCZJU-SLJHLIHXSA-N
MW470.62 g/mol
LogP3.90
Rot. Bonds8

About (E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane

(E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane (PubChem CID 170745936) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is (E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane.

Molecular Properties

Compound Name(E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane
PubChem CID170745936
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name(E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane
SMILESCCC.[H]/N=C(\N)c1ccc(CNC(=O)C(/C=N/Cc2ccc(C(C)(C)C#N)cc2)=C/N)cc1C#C
InChIInChI=1S/C25H26N6O.C3H8/c1-4-19-11-18(7-10-22(19)23(28)29)14-31-24(32)20(12-26)15-30-13-17-5-8-21(9-6-17)25(2,3)16-27;1-3-2/h1,5-12,15H,13-14,26H2,2-3H3,(H3,28,29)(H,31,32);3H2,1-2H3/b20-12+,30-15+;
InChIKeyRSUXOEJWXYCZJU-SLJHLIHXSA-N
XLogP3.90
TPSA141.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane?
The IUPAC name of (E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane (CID 170745936) is (E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane.
What is the SMILES notation for (E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane?
The canonical SMILES for (E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane is CCC.[H]/N=C(\N)c1ccc(CNC(=O)C(/C=N/Cc2ccc(C(C)(C)C#N)cc2)=C/N)cc1C#C.
What is the InChIKey of (E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane?
The InChIKey is RSUXOEJWXYCZJU-SLJHLIHXSA-N. The full InChI is InChI=1S/C25H26N6O.C3H8/c1-4-19-11-18(7-10-22(19)23(28)29)14-31-24(32)20(12-26)15-30-13-17-5-8-21(9-6-17)25(2,3)16-27;1-3-2/h1,5-12,15H,13-14,26H2,2-3H3,(H3,28,29)(H,31,32);3H2,1-2H3/b20-12+,30-15+;.
What are the key properties of (E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane?
(E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane has a molecular weight of 470.62 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane is sourced from PubChem (CID 170745936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).